2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione

C13H10N4O3 — CID 163466681

IUPAC2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1Cc1nnc[nH]c1=O
InChIInChI=1S/C13H10N4O3/c18-11-5-8-3-1-2-4-9(8)13(20)17(11)6-10-12(19)14-7-15-16-10/h1-4,7H,5-6H2,(H,14,15,19)
InChIKeyBTEUCJPGFSLSQZ-UHFFFAOYSA-N
MW270.25 g/mol
LogP-0.11
Rot. Bonds2

About 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione

2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione (PubChem CID 163466681) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione
PubChem CID163466681
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2ccccc2C(=O)N1Cc1nnc[nH]c1=O
InChIInChI=1S/C13H10N4O3/c18-11-5-8-3-1-2-4-9(8)13(20)17(11)6-10-12(19)14-7-15-16-10/h1-4,7H,5-6H2,(H,14,15,19)
InChIKeyBTEUCJPGFSLSQZ-UHFFFAOYSA-N
XLogP-0.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione with MolForge

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Related Compounds

2-[[5-(ethylamino)thiadiazol-4-yl]methyl]-4H-isoquinoline-1,3-dione
CID 62209408
2-(1H-pyrazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
CID 60975233
2-(1H-1,2,4-triazol-5-ylmethyl)-4H-isoquinoline-1,3-dione
CID 54880599
2-prop-2-enyl-4H-isoquinoline-1,3-dione
CID 58158111
2-but-3-enyl-4H-isoquinoline-1,3-dione
CID 58158002
2-[(2,6-dichloro-3-pyridinyl)methyl]-4H-isoquinoline-1,3-dione
CID 106994091
(1,3-dioxo-4H-isoquinolin-2-yl)methyl-trifluoroboranuide
CID 63703881
5-[(1,3-dioxo-4H-isoquinolin-2-yl)methyl]thiophene-2-carboxylic acid
CID 63378217
2-[[2-(aminomethyl)-4-pyridinyl]methyl]-4H-isoquinoline-1,3-dione
CID 63888868
2-[5-(1H-imidazol-5-yl)pentyl]-4H-isoquinoline-1,3-dione
CID 67860808
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
2-(2-phenylethyl)-4H-isoquinoline-1,3-dione
CID 713096

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione (CID 163466681) is 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione is O=C1Cc2ccccc2C(=O)N1Cc1nnc[nH]c1=O.
What is the InChIKey of 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione?
The InChIKey is BTEUCJPGFSLSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c18-11-5-8-3-1-2-4-9(8)13(20)17(11)6-10-12(19)14-7-15-16-10/h1-4,7H,5-6H2,(H,14,15,19).
What are the key properties of 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione?
2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione has a molecular weight of 270.25 g/mol, XLogP of -0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4H-1,2,4-triazin-6-yl)methyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 163466681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).